ArticleJournal of computational chemistry2025
Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
1 citing paper in PubMed.
- Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential.Journal of computational chemistry · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
This work presents a robust and efficient algorithm for exhaustively determining the critical points (CPs) of the molecular electrostatic potential (MEP) in 3D space. By combining Newton's method with a systematic physical space sampling strategy, we locate all CPs (maxima, minima, and saddle points) for both exact quantum-chemical MEPs and their tricubic interpolated approximations. The method is validated using a test function with known CPs and applied to a diverse set of molecules, including neutral systems, ions, and noncovalent complexes from the S66 and IONIC-HB datasets. Our results demonstrate that the interpolated MEP faithfully reproduces the topology of the exact potential in most cases, with minor discrepancies arising near nuclear positions or in regions of low gradient. The algorithm's efficiency (2-7
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.